The solution structure of the 45-residue plant protein, alpha 1-purothionin, is investigated by nuclear magnetic resonance (n.m.r.) spectroscopy. Using a combination of two-dimensional n.m.r. techniques to demonstrate through-bond and through-space (less than 5 A) connectivities, the 1H n.m.r. spectrum of alpha 1-purothionin is assigned in a sequential manner. The secondary structure elements a...

We present a novel structure determination approach that exploits the global orientational restraints from RDCs to resolve ambiguous NOE assignments. Unlike traditional approaches that bootstrap the initial fold from ambiguous NOE assignments, we start by using RDCs to compute accurate secondary structure element (SSE) backbones at the beginning of structure calculation. Our structure determina...

The structure of beryllium acetylacetonate, Be(acac)(2), was fully optimized at the B3LYP (using the 6-31G*, 6-311G*, and 6-311++G(3df,2p) basis sets), Hartree-Fock, and the Möller-Plesset (using the 6-31G* basis set) levels. The frequency and intensity of the vibrational bands of Be(acac)(2) and its 1,3,5-(13)C; 2,4-(13)C; 3-(2)H; 3-(2)H-2,4-(18)O derivatives were obtained at the B3LYP level u...

MOTIVATION A prerequisite for any protein study by NMR is the assignment of the resonances from the (15)N-(1)H HSQC spectrum to their corresponding atoms of the protein backbone. Usually, this assignment is obtained by analyzing triple resonance NMR experiments. An alternative assignment strategy exploits the information given by an already available 3D structure of the same or a homologous pro...

DNA sequence, containing all genetic traits is not a functional entity. Instead, it transfers to protein sequences by transcription and translation processes. This protein sequence takes on a 3D structure later, which is a functional unit and can manage biological interactions using the information encoded in DNA. Every life process one can figure is undertaken by proteins with specific functio...

Due to the large number of available protein structure alignment algorithms, a lot of effort has been made to define robust measures to evaluate their performances and the quality of generated alignments. Most quality measures involve the number of aligned residues and the RMSD. In this work, we analyze how these two properties are influenced by different residue assignment strategies as employ...

A standard description of growth stages for crops/plants is necessary not only for determining and improving cultural practices, but also to facilitate enhanced communication among producers, researchers, and educators. It also could help in unifying experimental results. Many different descriptions of growth stages are currently available for many crops, but there are no codes for sesame (Sesa...

In this paper, we present a study of the temperature-dependent characteristics electromagnetic fields at atomic scale in multiferroic bismuth ferrite (${\mathrm{BiFeO}}_{3}$ or BFO). The was performed using time differential perturbed angular correlation (TDPAC) spectroscopy on implanted $^{111}\mathrm{In}$ ($^{111}\mathrm{Cd}$) probes over wide temperature range. TDPAC spectra show that substi...